survival of the fittest

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September 2002 14 Polymer nanotubes from porous templates RESEARCH NEWS New work has revealed the 20 chart-toppers for the most stable four component alloys [Phys. Rev. Lett. (2002) 88(25), 255506]. Scientists at the Technical University of Denmark have used density functional theory and an evolutionary algorithm to search possible alloy combinations for desired properties. As well as known alloys, new possibilities for superalloys were identified. There are 192 016 possible combinations of the 32 transition, noble, and simple metals for four component alloys in either fcc or bcc structures. The Danish group searched all of these to find the 20 structures that are most stable. This task is only possible because of the increased speed with which calculations can be performed using density functional theory. The other necessary element is a suitable algorithm. In the spirit of Darwin, the group developed an algorithm that selects only the fittest or most stable alloys to survive from an initial random population of alloy combinations. These are 'bred' together, mixing the combinations, to give a new generation of alloys. This method quickly converged to give the Top 20 chart. All the most stable configurations prefer the bcc structure and tend to involve an equal number of early and late transition metals. The authors, however, were not satisfied: "The bcc metals are usually less interesting than fcc or hcp metals." They then included the requirements that the alloys must be more stable in the fcc rather than the bcc structure and excluded Si and the most expensive noble metals. This gave a diverse list of alloys with Ni 3 Al at the top, the best existing superalloy. New and interesting candidates for superalloys also appeared in the list, making further investigation worthwhile. "A purely theoretical design of new materials is well into the future," the authors admit, but they hope computational approaches will be able to identify possible candidates for new materials with desired properties. Survival of the fittest Researchers at the Philipps- University and Max-Planck- Institute of Microstructure Physics in Germany have created a simple technique for fabricating oriented and monodisperse polymer nanotubes [Science (2002) 296, 1997]. They claim that the technique "should have an outstanding potential in providing customized nanotubes for a broad range of applications in nanoscience." The group drops polymer melts or solutions onto porous templates. The liquid polymer covers the pore walls in a thin wetting film in a few minutes. By using a template with aligned pores of a monodisperse size distribution, the resulting polymer nanotubes are also oriented and uniform in size. Finally, the template is removed. Templates with pore diameters between 300 and 900 nm produced polymer nanotubes with lengths of up to 100 μm and wall thicknesses of between 20 and 50 nm. The authors suggest the simplicity of this technique should lend itself to the fabrication of functionalized polymer nanotubes. Ordered polymer nanotubes fabricated using porous templates. [Copyright Science.] The key to long life Ionic liquids may hold the key to realizing practical, long-lived π-conjugated polymer electrochemical devices according to researchers from Santa Fe Science and Technology, New Mexico, and the universities of Wollongong and Monash, Australia. While a number of different π-conjugated polymer materials have been developed for application in batteries, actuators, photovoltaic cells, and electrochromic displays, little attention has been paid to the electrolyte in these systems. Wen Lu and co- workers find that use of room temperature ionic liquid electrolyte systems (ILES) can overcome the problems of poor environmental stability and short lifetimes, problems that can plague these devices [Science (2002) 10.1126/science.1072651]. "Ionic liquids are salts that are fluid over a large temperature range, including room temperature," explain the authors. A polypyrrole actuator in an ILES was stable over several thousand cycles, showing no polymer degradation. A polyaniline electrochromic display showed a fast cycle switching speed of 100 ms and exceptional stability, with no observable decrease in performance over one million cycles. The group believes the use of room temperature ionic liquids holds promise for the wide application of π-conjugated polymers in electrochemical devices.

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Page 1: Survival of the fittest

September 200214

Polymer nanotubes from porous templates

RESEARCH NEWS

New work has revealed the 20chart-toppers for the moststable four component alloys[Phys. Rev. Lett. (2002)88(25), 255506]. Scientistsat the Technical University ofDenmark have used densityfunctional theory and anevolutionary algorithm tosearch possible alloycombinations for desiredproperties. As well as knownalloys, new possibilities forsuperalloys were identified.There are 192 016 possiblecombinations of the 32transition, noble, and simplemetals for four componentalloys in either fcc or bccstructures. The Danish groupsearched all of these to findthe 20 structures that aremost stable. This task is only

possible because of theincreased speed with whichcalculations can be performedusing density functional theory.The other necessary elementis a suitable algorithm. In thespirit of Darwin, the groupdeveloped an algorithm thatselects only the fittest or moststable alloys to survive from aninitial random population ofalloy combinations. These are'bred' together, mixing thecombinations, to give a newgeneration of alloys. Thismethod quickly converged togive the Top 20 chart. All themost stable configurationsprefer the bcc structure andtend to involve an equalnumber of early and latetransition metals. The authors,however, were not satisfied:

"The bcc metals are usuallyless interesting than fcc or hcpmetals." They then included therequirements that the alloysmust be more stable in the fccrather than the bcc structureand excluded Si and the mostexpensive noble metals. Thisgave a diverse list of alloys withNi3Al at the top, the bestexisting superalloy. New andinteresting candidates forsuperalloys also appeared inthe list, making furtherinvestigation worthwhile. "Apurely theoretical design ofnew materials is well into thefuture," the authors admit, butthey hope computationalapproaches will be able toidentify possible candidates fornew materials with desiredproperties.

Survival of the fittest

Researchers at the Philipps-University and Max-Planck-Institute of MicrostructurePhysics in Germany havecreated a simple technique forfabricating oriented and

monodisperse polymernanotubes [Science (2002)296, 1997]. They claim thatthe technique "should have anoutstanding potential inproviding customized

nanotubes for a broad range ofapplications in nanoscience."The group drops polymer meltsor solutions onto poroustemplates. The liquid polymercovers the pore walls in a thinwetting film in a few minutes.By using a template withaligned pores of amonodisperse size distribution,the resulting polymernanotubes are also orientedand uniform in size. Finally, thetemplate is removed.Templates with pore diametersbetween 300 and 900 nmproduced polymer nanotubeswith lengths of up to 100 µmand wall thicknesses ofbetween 20 and 50 nm. The authors suggest thesimplicity of this techniqueshould lend itself to thefabrication of functionalizedpolymer nanotubes.

Ordered polymer nanotubes fabricated using porous templates. [Copyright Science.]

The key tolong lifeIonic liquids may hold the keyto realizing practical, long-livedπ-conjugated polymerelectrochemical devicesaccording to researchers fromSanta Fe Science andTechnology, New Mexico, andthe universities of Wollongongand Monash, Australia.While a number of different π-conjugated polymer materialshave been developed forapplication in batteries,actuators, photovoltaic cells,and electrochromic displays,little attention has been paidto the electrolyte in thesesystems. Wen Lu and co-workers find that use of roomtemperature ionic liquidelectrolyte systems (ILES) canovercome the problems ofpoor environmental stabilityand short lifetimes, problemsthat can plague these devices[Science (2002)10.1126/science.1072651]."Ionic liquids are salts that arefluid over a large temperaturerange, including roomtemperature," explain theauthors.A polypyrrole actuator in anILES was stable over severalthousand cycles, showing nopolymer degradation. Apolyaniline electrochromicdisplay showed a fast cycleswitching speed of 100 msand exceptional stability, withno observable decrease inperformance over one millioncycles.The group believes the use ofroom temperature ionic liquidsholds promise for the wideapplication of π-conjugatedpolymers in electrochemicaldevices.